PDB-2vbb: Isopenicillin N synthase with substrate analogue ACOMP (35minutes...

ID or keywords:

Entry

Database: PDB / ID: 2vbb

Title

Isopenicillin N synthase with substrate analogue ACOMP (35minutes oxygen exposure)

Components

ISOPENICILLIN N SYNTHETASE

Keywords

OXIDOREDUCTASE / ANTIBIOTIC BIOSYNTHESIS / PENICILLIN BIOSYNTHESIS / IRON / OXYGENASE / VITAMIN C / METAL-BINDING / MONOCYCLIC INTERMEDIATE / B-LACTAM ANTIBIOTIC

Function / homology

Function and homology information

isopenicillin-N synthase / isopenicillin-N synthase activity / penicillin biosynthetic process / L-ascorbic acid binding / iron ion binding / cytosol
Similarity search - Function

Biological species

Emericella nidulans (mold)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.4 Å

Authors

Ge, W. / Clifton, I.J. / Adlington, R.M. / Baldwin, J.E. / Rutledge, P.J.

Citation

Journal: J.Am.Chem.Soc. / Year: 2008
Title: Isopenicillin N Synthase Mediates Thiolate Oxidation to Sulfenate in a Depsipeptide Substrate Analogue: Implications for Oxygen Binding and a Link to Nitrile Hydratase?
Authors: Ge, W. / Clifton, I.J. / Stok, J.E. / Adlington, R.M. / Baldwin, J.E. / Rutledge, P.J.

History

Deposition	Sep 7, 2007	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jul 29, 2008	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.2	Dec 13, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id
Revision 1.3	May 8, 2024	Group: Source and taxonomy / Category: entity_src_gen Item: _entity_src_gen.gene_src_common_name / _entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id / _entity_src_gen.pdbx_gene_src_scientific_name

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	2vbb.cif.gz	94.2 KB	Display	PDBx/mmCIF format
PDB format	pdb2vbb.ent.gz	71.3 KB	Display	PDB format
PDBx/mmJSON format	2vbb.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	2vbb_validation.pdf.gz	954.5 KB	Display	wwPDB validaton report
Full document	2vbb_full_validation.pdf.gz	965.5 KB	Display
Data in XML	2vbb_validation.xml.gz	20.6 KB	Display
Data in CIF	2vbb_validation.cif.gz	31.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/vb/2vbb ftp://data.pdbj.org/pub/pdb/validation_reports/vb/2vbb	HTTPS FTP

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Related structure data

Related structure data	2vauC 1bk0S 1blz 1hb1 1hb2 1hb3 1hb4 1ips 1obn 1oc1 1odm 1odn 1qiq 1qje 1qjf 1uzw 1w03 1w04 1w05 1w06 1w3v 1w3x 2bjs 2bu9 2ivi 2ivj 2jb4 2vbd 2vbp 2vcm 2ve1 S: Starting model for refinement C: citing same article (ref.)
Similar structure data	2bjs-d 3zoi-d 2jb4-d 1hb1-d 1bk0-d 2ivj-d 1w06-d 4bb3-d 1odn-d 2vbd-d 1blz-d 1odm-d 2bu9-d 1w05-d 1w3v-d 1w04-d 6y0p-d Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#240 - Dec 2019 Hypoxia-Inducible Factors similarity (3) #111 - Mar 2009 Hydrogenase similarity (1) #244 - Apr 2020 Photosynthetic Supercomplexes similarity (1) #147 - Mar 2012 Rhodopsin similarity (1) #61 - Jan 2005 Phenylalanine Hydroxylase similarity (1)

Deposited unit

A: ISOPENICILLIN N SYNTHETASE

hetero molecules

38.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	46.655, 71.041, 100.763
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

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Protein , 1 types, 1 molecules A

#1: Protein	ISOPENICILLIN N SYNTHETASE / IPNS / ISOPENICILLIN N SYNTHASE Mass: 37563.836 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Emericella nidulans (strain FGSC A4 / ATCC 38163 / CBS 112.46 / NRRL 194 / M139) (mold) Plasmid: PJB703 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): NM554 / References: UniProt: P05326, isopenicillin-N synthase

#1: Protein

ISOPENICILLIN N SYNTHETASE / IPNS / ISOPENICILLIN N SYNTHASE

Mass: 37563.836 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Emericella nidulans (strain FGSC A4 / ATCC 38163 / CBS 112.46 / NRRL 194 / M139) (mold)
Plasmid: PJB703 / Production host:

ESCHERICHIA COLI (E. coli) / Strain (production host): NM554 / References: UniProt: P05326, isopenicillin-N synthase

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Non-polymers , 5 types, 452 molecules

#2: Chemical	ChemComp-VAZ / N^6^-{(1R)-2-{[(1S,2R)-1-carboxy-2-hydroxy-2-(methylsulfanyl)ethyl]oxy}-1-[(oxidosulfanyl)methyl]-2-oxoethyl}-6-oxo-L-lysine / (S)-2-amino-6-((R)-1-((1S,2S)-1-carboxy-2-hydroxy-2-(methylthio)ethoxy)-3-hydrosulfinyl-1-oxopropan-2-ylamino)-6-oxohexanoic acid Mass: 414.452 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₁₃H₂₂N₂O₉S₂
#3: Chemical	ChemComp-FE2 / FE (II) ION Mass: 55.845 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Fe
#4: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: SO₄
#5: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₃H₈O₃
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 447 / Source method: isolated from a natural source / Formula: H₂O

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Details

Sequence details	RESIDUES 1-2 NOT SEEN

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 1.87 Å³/Da / Density % sol: 33.61 % / Description: NONE
Crystal grow	pH: 8.5 Details: 1.0M LITHIUM SULPHATE, 76MM TRIS/HCL, PH 8.5, 2.0MM FERROUS SULPHATE, 2.6MG/ML TRIPEPTIDE, 25MG/ML IPNS

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SRS / Beamline: PX14.2 / Wavelength: 0.9795
Detector	Type: ADSC CCD / Detector: CCD / Date: Jun 21, 2005 / Details: MIRRORS
Radiation	Monochromator: SI (1 1 1) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9795 Å / Relative weight: 1
Reflection	Resolution: 1.4→27.22 Å / Num. obs: 66244 / % possible obs: 99.3 % / Redundancy: 6.6 % / B_iso Wilson estimate: 12.57 Å² / R_merge(I) obs: 0.07 / Net I/σ(I): 17
Reflection shell	Resolution: 1.4→1.48 Å / Redundancy: 4.5 % / R_merge(I) obs: 0.5 / Mean I/σ(I) obs: 2.9 / % possible all: 95.1

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Processing

Software

Name	Version	Classification
REFMAC	5.2.0019	refinement
MOSFLM		data reduction
SCALA		data scaling
REFMAC		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1BK0

1bk0

Resolution: 1.4→58.03 Å / Cor.coef. F_o:F_c: 0.971 / Cor.coef. F_o:F_c free: 0.966 / SU B: 1.595 / SU ML: 0.033 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.054 / ESU R Free: 0.054 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.172	2637	4 %	RANDOM
R_work	0.151	-	-	-
obs	0.152	63539	99.2 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK

Displacement parameters

B_iso mean: 7 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.11 Å²	0 Å²	0 Å²
2-	-	0.47 Å²	0 Å²
3-	-	-	-0.36 Å²

Refinement step

Cycle: LAST / Resolution: 1.4→58.03 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	2645	0	43	447	3135

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.032	0.022	2777
X-RAY DIFFRACTION	r_bond_other_d	0.005	0.02	1855
X-RAY DIFFRACTION	r_angle_refined_deg	2.557	1.954	3779
X-RAY DIFFRACTION	r_angle_other_deg	1.128	3.001	4495
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.603	5	330
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	30.885	24.545	143
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	11.047	15	432
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	14.199	15	13
X-RAY DIFFRACTION	r_chiral_restr	0.155	0.2	394
X-RAY DIFFRACTION	r_gen_planes_refined	0.013	0.02	3111
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	571
X-RAY DIFFRACTION	r_nbd_refined	0.254	0.2	577
X-RAY DIFFRACTION	r_nbd_other	0.202	0.2	2004
X-RAY DIFFRACTION	r_nbtor_refined	0.198	0.2	1412
X-RAY DIFFRACTION	r_nbtor_other	0.096	0.2	1426
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.222	0.2	323
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.262	0.2	13
X-RAY DIFFRACTION	r_symmetry_vdw_other	0.309	0.2	63
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.178	0.2	43
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	1.359	1.5	2079
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.581	2	2677
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	3.042	3	1342
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	4.255	4.5	1101
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 1.4→1.44 Å / Total num. of bins used: 20 /

	R_factor	Num. reflection
R_free	0.251	188
R_work	0.241	4257

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	48.587	-6.0987	-11.879	40.578	19.2583	18.1045	0.3957	1.237	0.8006	-0.5128	-1.1122	0.578	0.4513	-2.4307	0.7164	0.0388	0.0493	-0.0955	0.2113	-0.0036	0.1558	-8.505	42.846	-7.208
2	1.4929	0.1228	-0.6035	1.1352	-0.4826	2.0993	-0.0677	0.1637	-0.0038	-0.1144	0.0145	-0.002	0.0712	-0.1189	0.0531	0.0649	-0.0091	-0.0194	0.0867	0.0078	0.017	6.166	32.087	-17.516
3	0.3441	0.3503	0.699	0.7829	1.014	2.1565	0.028	-0.0864	-0.0283	0.1033	-0.0042	0.0017	0.1347	-0.0739	-0.0238	0.0368	0.0041	0.0021	0.0495	0.0045	0.0026	9.51	24.89	12.33
4	1.2368	-0.2483	-0.6245	0.4552	0.279	1.0088	-0.0062	-0.2401	0.0767	0.0471	0.0327	-0.0332	-0.0488	0.112	-0.0265	0.0317	0.0051	-0.0167	0.0577	-0.0102	0.008	17.942	32.198	12.992
5	2.2293	0.8358	-0.3722	1.7433	0.1059	0.8871	0.044	-0.2121	0.0439	0.1728	-0.0251	-0.081	0.0004	0.1148	-0.0189	0.0524	0.0092	-0.0227	0.0745	-0.0081	0.0276	25.57	27.614	9.939
6	0.4801	-0.0207	0.0429	1.0214	-0.672	1.9388	-0.0237	0.031	-0.0141	-0.0456	0.0123	-0.003	0.0951	0.0031	0.0113	0.0187	-0.0033	0.0003	0.0258	0.0037	-0.0017	15.282	25.909	-4.931
7	0.8058	-0.2578	1.2543	1.4659	-1.8036	3.374	0.0332	0.2604	0.0567	-0.1459	-0.0708	-0.0587	0.0306	0.3375	0.0376	0.0365	-0.0066	0.0059	0.0914	0.0258	0.0023	22.407	33.542	-15.233
8	5.1215	-0.5022	-2.7297	0.6663	0.433	2.4683	0.0084	-0.0185	0.1001	-0.0085	-0.0032	-0.0107	0.0106	0.0026	-0.0052	0.018	0.005	-0.0188	0.0258	0.0004	-0.0006	15.125	30.665	3.396
9	0.9582	0.4898	-0.348	9.0315	-3.8486	2.6106	0.0155	-0.1136	0.1038	0.6725	0.0294	-0.0195	-0.391	-0.1837	-0.0449	0.1022	0.0214	0.0042	0.0858	-0.0358	0.0715	-4.455	42.845	14.16
10	0.9181	-0.0447	-0.3954	0.6357	0.1165	0.7773	0.0405	0.029	0.1169	-0.0398	-0.0379	0.0723	-0.0936	-0.0989	-0.0026	0.0325	0.0091	-0.0124	0.0435	0.0021	0.0252	5.78	39.481	-2.147
11	4.1025	-2.5341	5.284	3.3639	-5.7573	12.162	-0.0613	0.3698	0.1101	-0.0172	-0.0269	-0.0611	-0.6722	0.2584	0.0882	0.153	0.0009	0.0284	0.0749	0.0379	0.0314	21.783	47.104	-17.941
12	0.5715	-0.4336	0.1334	0.8412	0.0181	0.9101	0.0612	-0.0742	0.172	0.0116	-0.0276	-0.0759	-0.1913	0.0943	-0.0336	0.0812	-0.0207	-0.0006	0.0477	-0.0104	0.0912	19.716	46.155	0.803

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	3 - 8
2	X-RAY DIFFRACTION	2	A	9 - 46
3	X-RAY DIFFRACTION	3	A	47 - 79
4	X-RAY DIFFRACTION	4	A	80 - 114
5	X-RAY DIFFRACTION	5	A	115 - 134
6	X-RAY DIFFRACTION	6	A	135 - 166
7	X-RAY DIFFRACTION	7	A	167 - 175
8	X-RAY DIFFRACTION	8	A	176 - 190
9	X-RAY DIFFRACTION	9	A	191 - 208
10	X-RAY DIFFRACTION	10	A	209 - 290
11	X-RAY DIFFRACTION	11	A	291 - 305
12	X-RAY DIFFRACTION	12	A	306 - 331

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